N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide

C34H37Cl2N3O3 — CID 42771289

About N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide (PubChem CID 42771289) has the molecular formula C34H37Cl2N3O3 and a molecular weight of 606.59 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide
• PubChem CID: 42771289
• Molecular Formula: C34H37Cl2N3O3
• Molecular Weight: 606.59 g/mol
• Exact Mass: 605.22
• IUPAC Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide
• SMILES: CCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H37Cl2N3O3/c1-3-4-8-18-38(34(41)31-17-16-28(35)21-32(31)36)25-33(40)39(22-26-11-6-5-7-12-26)24-29-14-10-19-37(29)23-27-13-9-15-30(20-27)42-2/h5-7,9-17,19-21H,3-4,8,18,22-25H2,1-2H3
• InChIKey: KZHAXIQGWLOTAF-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide?

The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide (CID 42771289) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide is CCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide?

The InChIKey is KZHAXIQGWLOTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2N3O3/c1-3-4-8-18-38(34(41)31-17-16-28(35)21-32(31)36)25-33(40)39(22-26-11-6-5-7-12-26)24-29-14-10-19-37(29)23-27-13-9-15-30(20-27)42-2/h5-7,9-17,19-21H,3-4,8,18,22-25H2,1-2H3.

What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide?

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide has a molecular weight of 606.59 g/mol, XLogP of 7.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide is sourced from PubChem (CID 42771289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).